GENERAL INFO

Title: 000186901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -693.421020652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8290 -0.0001 0.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0428 -90.6218 -111.9658 0.0000 -0.0015 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -693.421020653 Eh
Zero-point correction 0.258698 Eh
Thermal correction to Energy 0.272249 Eh
Thermal correction to Enthalpy 0.273193 Eh
Thermal correction to Gibbs Free Energy 0.219623 Eh
Sum of electronic and zero-point Energies -693.162323 Eh
Sum of electronic and thermal Energies -693.148772 Eh
Sum of electronic and thermal Enthalpies -693.147827 Eh
Sum of electronic and thermal Free Energies -693.201397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8290 0.0001 0.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0428 -90.7283 -111.9658 0.0000 -0.0015 -0.0005

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